AIMC Topic: Phosphotransferases (Alcohol Group Acceptor)

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Investigate the potential inhibitors of sphingosine kinase 1 (SphK1) with molecular dynamics and artificial intelligence drug design methods.

Journal of molecular modeling Sep 25, 2025
CONTEXT: Sphingosine kinase 1 (SphK1) is a sphingosine kinase that can catalyze the phosphorylation of sphingosine to generate sphingosine-1-phosphate. The J-type channel of SPHK1 plays an important role in processes such as cell signaling. Therefore...
Humans Artificial Intelligence Molecular Docking Simulation Drug Design Molecular Dynamics Simulation Hydrophobic and Hydrophilic Interactions Enzyme Inhibitors Phosphotransferases (Alcohol Group Acceptor)
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Multi-level evidence reveals PANK2 as a potential target of PFOA/PFOS-induced bone metabolism disruption: From network toxicology to in vitro validation.

Ecotoxicology and environmental safety Jun 27, 2025
Perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS) are two representative per- and polyfluoroalkyl substances (PFAS) that have attracted increasing attention due to their environmental persistence and potential health risks, while ...
Humans Animals Molecular Docking Simulation Environmental Pollutants Molecular Dynamics Simulation Osteogenesis Alkanesulfonic Acids Caprylates Fluorocarbons Mesenchymal Stem Cells Bone and Bones Phosphotransferases (Alcohol Group Acceptor)
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Machine learning framework coupled with CADD for predicting sphingosine kinase 1 inhibitors.

Computers in biology and medicine Jun 4, 2025
Sphingosine kinase 1 (SphK1) plays a pivotal role in cancer progression, metastasis, and chemotherapy resistance, making it a key target for therapeutic interventions in cancer, cardiovascular diseases, and inflammation. Machine learning models, incl...
Humans Machine Learning Molecular Docking Simulation Support Vector Machine Molecular Dynamics Simulation Enzyme Inhibitors Protein Kinase Inhibitors Phosphotransferases (Alcohol Group Acceptor)
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Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.

Molecular diversity Oct 17, 2024
Sphingosine kinases (SphKs) are a group of important enzymes that circulate at low micromolar concentrations in mammals and have received considerable attention due to the roles they play in a broad array of biological processes including apoptosis, ...
Humans Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Enzyme Inhibitors Hydrogen Bonding Thermodynamics Phosphotransferases (Alcohol Group Acceptor)
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Classification of sphingosine kinase inhibitors using counter propagation artificial neural networks: A systematic route for designing selective SphK inhibitors.

SAR and QSAR in environmental research Jan 25, 2017
Accurate and robust classification models for describing and predicting the activity of 330 chemicals that are sphingosine kinase 1 (SphK1) and/or sphingosine kinase 2 (SphK2) inhibitors were derived. The classification models developed in this work ...
Neural Networks, Computer Algorithms Computer Simulation Drug Discovery ROC Curve Enzyme Inhibitors Chemistry, Pharmaceutical Phosphotransferases (Alcohol Group Acceptor)
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